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CHEMBRIDGE-ZINC01233438

 MMsINC code: MMs00693071
Type: Tautomer
Formula: C11H17N
SMILES:   N1C(CC=CC1CC=C)CC=C
InChI:   InChI=1/C11H17N/c1-3-6-10-8-5-9-11(12-10)7-4-2/h3-5,8,10-12H,1-2,6-7,9H2/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -1.27726  SlogP: 2.4253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108992  Sterimol/B1: 2.47256  Sterimol/B2: 2.78401  Sterimol/B3: 3.32329
  Sterimol/B4: 7.99862  Sterimol/L: 10.894 
 
 Surface and Volume Properties
  Accessible surface: 404.883  Positive charged surface: 267.523  Negative charged surface: 137.36  Volume: 192.375
  Hydrophobic surface: 276.361  Hydrophilic surface: 128.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00693070
CHEMBRIDGE-ZINC01233438